Compound Detail

CHEMBL5417006

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COc1ccc(C2C3=C(Sc4[nH]c(=O)sc42)C(=O)c2cccc(O)c2C3=O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5417006
Phase	Preclinical
Structure Type	MOL
InChI Key	QYBZIUIAJDMTAP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

423.5

MW (Da)

3.72

ALogP

HBA

HBD

96.5

PSA (Å²)

0.65

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 8 meas. best 6.06

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
KB 3-1 CHEMBL614590	IC50	6.06	6.06	870.0	1
J774.2 CHEMBL614484	IC50	5.53	5.53	2950.0	1
HCT-116 CHEMBL394	IC50	5.5	5.5	3190.0	1
Unchecked CHEMBL612545	IC50	5.49	5.49	3260.0	1
K562 CHEMBL385	IC50	5.25	5.25	5660.0	1
MCF7 CHEMBL387	IC50	5.21	5.21	6100.0	1
NIH3T3 CHEMBL614822	IC50	5.17	5.17	6780.0	1
HaCaT CHEMBL614392	IC50	4.39	4.39	40840.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
KB 3-1	IC50	=	870.0	nM	6.06	Cytotoxicity against human KB 3-1 cells assessed as cell growth inhibition incub...	37001390
J774.2	IC50	=	2950.0	nM	5.53	Cytotoxicity against mouse J774.2 cells assessed as cell growth inhibition incub...	37001390
HCT-116	IC50	=	3190.0	nM	5.5	Cytotoxicity against human HCT-116 cells assessed as cell growth inhibition incu...	37001390
Unchecked	IC50	=	3260.0	nM	5.49	Cytotoxicity against human HCT116-p53-null cells assessed as cell growth inhibit...	37001390
K562	IC50	=	5660.0	nM	5.25	Cytotoxicity against human K562 cells assessed as cell growth inhibition incubat...	37001390
MCF7	IC50	=	6100.0	nM	5.21	Cytotoxicity against human MCF7 cells assessed as cell growth inhibition incubat...	37001390
NIH3T3	IC50	=	6780.0	nM	5.17	Cytotoxicity against mouse NIH3T3 cells assessed as cell growth inhibition incub...	37001390
HaCaT	IC50	=	40840.0	nM	4.39	Cytotoxicity against human HaCaT cells assessed as cell growth inhibition incuba...	37001390

PubMed	DOI	Target Context	# Activities
37001390	10.1016/j.ejmech.2023.115304	HCT-116	1
37001390	10.1016/j.ejmech.2023.115304	Unchecked	1
37001390	10.1016/j.ejmech.2023.115304	MCF7	1
37001390	10.1016/j.ejmech.2023.115304	KB 3-1	1
37001390	10.1016/j.ejmech.2023.115304	K562	1
37001390	10.1016/j.ejmech.2023.115304	J774.2	1
37001390	10.1016/j.ejmech.2023.115304	NIH3T3	1
37001390	10.1016/j.ejmech.2023.115304	HaCaT	1
37001390	10.1016/j.ejmech.2023.115304	Salmon testes DNA	1

Data from ChEMBL 36 via Core Engine